6CJG

Human dihydroorotate dehydrogenase bound to napthyridine inhibitor 46

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 32 2 1
Unit cell lengths	90.101, 90.101, 123.179
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.344 - 2.851
R-factor	0.1718
Rwork	0.170
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4igh
RMSD bond length	0.008
RMSD bond angle	0.991
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.850	2.850
Number of reflections	15950
<I/σ(I)>	10	2
Completeness [%]	100.0	100
Redundancy	16.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.2 M Ammonium Acetate, 1.5 M sodium chloride, 0.1 M sodium cacodylate pH 5.3, 10 mM DTT